6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 290537
• Molecular Formular: C8H7BrFNO
• Molecular Mass: 232.0496832
• Monoisotopic Mass: 230.96950407
• SMILES: Fc1c2OCCNc2cc(Br)c1
• Canonical SMILES: Brc1cc2NCCOc2c(c1)F
• InChI: InChI=1S/C8H7BrFNO/c9-5-3-6(10)8-7(4-5)11-1-2-12-8/h3-4,11H,1-2H2
• InChIKey: HPXAPSFLFJWDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-Bromo-8-fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazine

Database IDs

• CAS Number: 1256255-94-3
• PubChem SID: 180676068
• PubChem CID: 54758737

CALCULATED PROPERTIES

• Acid pKa: 17.241879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.025313
• LogD (pH = 7.4): 2.0282447
• Log P: 2.0282824
• Molar Refractivity: 48.5852 cm^3
• Polarizability: 17.795898 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%